N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

C22H22F2N4O2 — CID 111901585

IUPACN-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C22H22F2N4O2/c1-2-25-22(27-14-16-12-17(23)8-9-19(16)24)26-13-15-5-3-6-18(11-15)28-21(29)20-7-4-10-30-20/h3-12H,2,13-14H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyXMQPCKFVFHBYTG-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.07
Rot. Bonds7

About N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111901585) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111901585
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC NameN-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C22H22F2N4O2/c1-2-25-22(27-14-16-12-17(23)8-9-19(16)24)26-13-15-5-3-6-18(11-15)28-21(29)20-7-4-10-30-20/h3-12H,2,13-14H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyXMQPCKFVFHBYTG-UHFFFAOYSA-N
XLogP4.07
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111231561
N-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111216115
N-[3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111902043
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110954454
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111130691
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111226101
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111226100
N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111853972
N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111853971
N-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111123845
N-[3-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110970616

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111901585) is N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCc1cc(F)ccc1F.
What is the InChIKey of N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is XMQPCKFVFHBYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-2-25-22(27-14-16-12-17(23)8-9-19(16)24)26-13-15-5-3-6-18(11-15)28-21(29)20-7-4-10-30-20/h3-12H,2,13-14H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111901585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).